(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide

C21H27ClN3O2+ — CID 9430279

IUPAC(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCCOc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C21H26ClN3O2/c1-3-27-20-11-7-6-10-19(20)25-14-12-24(13-15-25)16(2)21(26)23-18-9-5-4-8-17(18)22/h4-11,16H,3,12-15H2,1-2H3,(H,23,26)/p+1/t16-/m0/s1
InChIKeyJUYKZGOELHBBAK-INIZCTEOSA-O
MW388.92 g/mol
LogP2.47
Rot. Bonds6

About (2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide

(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9430279) has the molecular formula C21H27ClN3O2+ and a molecular weight of 388.92 g/mol. Its IUPAC name is (2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9430279
Molecular FormulaC21H27ClN3O2+
Molecular Weight388.92 g/mol
Exact Mass388.18
IUPAC Name(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCCOc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C21H26ClN3O2/c1-3-27-20-11-7-6-10-19(20)25-14-12-24(13-15-25)16(2)21(26)23-18-9-5-4-8-17(18)22/h4-11,16H,3,12-15H2,1-2H3,(H,23,26)/p+1/t16-/m0/s1
InChIKeyJUYKZGOELHBBAK-INIZCTEOSA-O
XLogP2.47
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 7922114
(2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430341
(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430413
(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9460062
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8704518
(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430469
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9430399
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9430403
(2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461943
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 2100076
(2S)-N-(2,6-dichlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]propanamide
CID 9430308

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide (CID 9430279) is (2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide is CCOc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of (2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is JUYKZGOELHBBAK-INIZCTEOSA-O. The full InChI is InChI=1S/C21H26ClN3O2/c1-3-27-20-11-7-6-10-19(20)25-14-12-24(13-15-25)16(2)21(26)23-18-9-5-4-8-17(18)22/h4-11,16H,3,12-15H2,1-2H3,(H,23,26)/p+1/t16-/m0/s1.
What are the key properties of (2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide?
(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 388.92 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9430279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).